• Formula : Cd2As3I
  • Space Group : C2/c (15)
    Centrosymmetric : True
    Dimensionality : 3D
  • Structure parameters
    a = 8.436
    b = 9.594
    c = 7.952
    α = 90.0
    β = 100.65
    γ = 90.0
  • Number of atoms per primitive cell = 12
    Total number of electrons per primitive cell = 92
  • Band gap = 0.8572 eV
    Direct Gap = 1.134 eV
    Metallicity = 0.000
    Topological Z2 indices ν = (0;000)
  • cif file - scf.in - scf.out - bands.in - bands.out
  • Reference:

    More space-group changes,
    Acta Crystallographica, Section B 44, 77 (1988)

Band structure with spin-orbit coupling